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PuTl2H9

Alexandria ALEX

Alex-ID: agm098479214 · Space group: Cm (#8)

Basic Information

Formula
PuTl2H9
Alex-ID
agm098479214
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
162.65
ų
Cell a
5.6802
Å
Cell b
5.7271
Å
Cell c
6.5816
Å
α angle
91.08
°
β angle
120.03
°
γ angle
113.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTl2H9
Pu
1.00 · 8.3%
Tl
2.00 · 16.7%
H
9.00 · 75.0%

Energy & Stability

Energy above hull
0.2672
eV/atom
Formation energy
0.0686
eV/atom
Corrected total energy
-47.3993
eV
Raw total energy
-47.3993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.6745
Total magnetisation
5.5576
μB

Additional Information

Prototype ID

AB2C9_508_spg1

Decomposition

TlH3 PuH3

Computed at

2025-04-30 10:32:59

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098479214).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm098479214
data_agm098479214
_cell_length_a     5.68019
_cell_length_b     5.72714
_cell_length_c     6.58165
_cell_angle_alpha  91.08410
_cell_angle_beta   120.02920
_cell_angle_gamma  113.92131
_cell_volume       162.65326
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.89473 0.42887 0.32377 1.00000
  Tl1 Tl 0.41499 0.20274 0.60505 1.00000
  Tl2 Tl 0.57364 0.76921 0.34067 1.00000
  H1 H 0.35297 0.78730 0.53196 1.00000
  H2 H 0.75491 0.18160 0.53589 1.00000
  H3 H 0.92027 0.68104 0.59910 1.00000
  H4 H 0.35332 0.13866 0.99220 1.00000
  H5 H 0.91323 0.76000 0.10326 1.00000
  H6 H 0.82949 0.16545 0.99865 1.00000
  H7 H 0.86302 0.64303 0.00099 1.00000
  H8 H 0.95902 0.14773 0.11958 1.00000
  H9 H 0.33614 0.17723 0.09749 1.00000
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